FITM - Moligand™, ≥98%(HPLC) , Allosteric modulator of mGlu 1 receptor, CAS No.932737-65-0, Allosteric modulator of mGlu 1 receptor

CAS: 932737-65-0 Cat. No.: F288564 Summenformel: C₁₈H₁₈FN₅OS Molekulargewicht: 371.43

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-Fluor-N-[4-[6-(Isopropylamino)pyrimidin-4-yl]-1,3-Thiazol-2-yl]-N-methylbenzamid

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

4-Fluor-N-[4-[6-(Isopropylamino)pyrimidin-4-yl]-1,3-Thiazol-2-yl]-N-methylbenzamid

Spezifikationen & Reinheit

Moligand™, ≥98%(HPLC)

Biochemische und physiologische Mechanismen

Wirksamer und selektiver negativer allosterischer Modulator von mGlu1-Rezeptoren (IC50= 5,1 nM). Zeigt eine >1300-fache Selektivität für mGlu1 gegenüber anderen metabotropen Glutamatrezeptoren (IC50-Werte sind 7 μM und >10 μM für mGlu5 bzw. mGlu2 oder mGl

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Note

Moligand™

Aktionsart

ALLOSTERIC MODULATOR

Mechanismus der Wirkung

Allosteric modulator of mGlu 1 receptor

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

528764462

Kanonisches Lächeln

CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F

IUPAC Name

4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide

InChIKey

WIVGIKIKQHUFOD-UHFFFAOYSA-N

INCHI

1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)

Isomere SMILES

CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F

MeSH-Eintrag

(18F)FITM;4-fluoro-ITM-benzamide;4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-N-methylbenzamide

Molekulargewicht

371.43

Reaxy-Rn

20312291

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20312291&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aminopyrimidines and derivatives 2,4-disubstituted thiazoles Imidolactams Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - 2,4-disubstituted 1,3-thiazole - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Imidolactam - Thiazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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GRM1 Tchem Metabotropic glutamate receptor 1 (2 Activities)

Discover Target: GRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

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Liver microsomes (16955 Activities)

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Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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Grm8 Metabotropic glutamate receptor 8 (169 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Brain (1 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 37.14, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 7.43, Max Conc. mM: 20
• Molekulargewicht: 371.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 371.122 Da
• Monoisotopic Mass: 371.122 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1